MMsINC Database Search


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MMsINC code: MMs00508078

Type: Neutral
Formula: C₂₁H₁₇N₅O₂

SMILES:

O=C1N(Cc2ccc(cc2)C#N)C(=O)N(c2ncn(c12)Cc1ccccc1)C

InChI:

InChI=1/C21H17N5O2/c1-24-19-18(25(14-23-19)12-16-5-3-2-4-6-16)20(27)26(21(24)28)13-17-9-7-15(11-22)8-10-17/h2-10,14H,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8472 kcal/mol

Physical Properties
Molecular Weight: 371.4 g/mol	logS: -4.57506	SlogP: 3.54808	Reactive groups: 0

Topological Properties
Globularity: 0.130638	Sterimol/B1: 1.969	Sterimol/B2: 3.68746	Sterimol/B3: 4.56536
Sterimol/B4: 8.84412	Sterimol/L: 17.3932

Surface and Volume Properties
Accessible surface: 615.851	Positive charged surface: 387.054	Negative charged surface: 228.797	Volume: 350.25
Hydrophobic surface: 459.429	Hydrophilic surface: 156.422

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.