MMsINC Database Search


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MMsINC code: MMs02908392

Type: Neutral
Formula: C₂₀H₁₇N₅

SMILES:

n1nn(cc1-c1ccccc1NCc1ccncc1)-c1ccccc1

InChI:

InChI=1/C20H17N5/c1-2-6-17(7-3-1)25-15-20(23-24-25)18-8-4-5-9-19(18)22-14-16-10-12-21-13-11-16/h1-13,15,22H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.925 kcal/mol

Physical Properties
Molecular Weight: 327.391 g/mol	logS: -3.76045	SlogP: 4.2078	Reactive groups: 0

Topological Properties
Globularity: 0.071507	Sterimol/B1: 3.43243	Sterimol/B2: 3.73823	Sterimol/B3: 4.80763
Sterimol/B4: 8.27554	Sterimol/L: 14.9424

Surface and Volume Properties
Accessible surface: 604.123	Positive charged surface: 346.576	Negative charged surface: 257.546	Volume: 322.75
Hydrophobic surface: 530.666	Hydrophilic surface: 73.457

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.