MMsINC Database Search


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MMsINC code: MMs01896993

Type: Neutral
Formula: C₂₀H₁₉N₇O₂

SMILES:

O=C1N(Cc2ccccc2)C(=O)N(c2nc(n(c12)C)N\N=C\c1cccnc1)C

InChI:

InChI=1/C20H19N7O2/c1-25-16-17(23-19(25)24-22-12-15-9-6-10-21-11-15)26(2)20(29)27(18(16)28)13-14-7-4-3-5-8-14/h3-12H,13H2,1-2H3,(H,23,24)/b22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8017 kcal/mol

Physical Properties
Molecular Weight: 389.419 g/mol	logS: -3.42186	SlogP: 3.0989	Reactive groups: 0

Topological Properties
Globularity: 0.0544871	Sterimol/B1: 1.969	Sterimol/B2: 2.88284	Sterimol/B3: 5.32933
Sterimol/B4: 8.24941	Sterimol/L: 19.4224

Surface and Volume Properties
Accessible surface: 659.498	Positive charged surface: 479.835	Negative charged surface: 179.663	Volume: 362.625
Hydrophobic surface: 517.836	Hydrophilic surface: 141.662

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.