MMsINC Database Search


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MMsINC code: MMs03961709

Type: Neutral
Formula: C₁₉H₁₇N₅

SMILES:

n12C=CC=Nc1nc(-c1ncccc1)c2Nc1c(cccc1C)C

InChI:

InChI=1/C19H17N5/c1-13-7-5-8-14(2)16(13)22-18-17(15-9-3-4-10-20-15)23-19-21-11-6-12-24(18)19/h3-12,22H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.82 kcal/mol

Physical Properties
Molecular Weight: 315.38 g/mol	logS: -4.42146	SlogP: 4.49214	Reactive groups: 0

Topological Properties
Globularity: 0.187571	Sterimol/B1: 2.55827	Sterimol/B2: 3.18207	Sterimol/B3: 6.01941
Sterimol/B4: 8.18421	Sterimol/L: 13.3802

Surface and Volume Properties
Accessible surface: 535.722	Positive charged surface: 331.057	Negative charged surface: 204.666	Volume: 309.75
Hydrophobic surface: 447.164	Hydrophilic surface: 88.558

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.