MMsINC Database Search


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MMsINC code: MMs01885050

Type: Neutral
Formula: C₂₀H₁₉N₇O₂

SMILES:

O=C1N(Cc2ccccc2)C(=O)N(c2nc(n(c12)C)N\N=C\c1ccncc1)C

InChI:

InChI=1/C20H19N7O2/c1-25-16-17(23-19(25)24-22-12-14-8-10-21-11-9-14)26(2)20(29)27(18(16)28)13-15-6-4-3-5-7-15/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)=32.3788 kcal/mol

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

Topological Properties
Globularity: 0.0555957	Sterimol/B1: 1.969	Sterimol/B2: 2.88495	Sterimol/B3: 5.31608
Sterimol/B4: 8.25241	Sterimol/L: 19.4241

Surface and Volume Properties
Accessible surface: 658.488	Positive charged surface: 481.786	Negative charged surface: 176.702	Volume: 362.125
Hydrophobic surface: 516.907	Hydrophilic surface: 141.581

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.