MMsINC Database Search


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MMsINC code: MMs00497215

Type: Neutral
Formula: C₁₉H₁₇N₅

SMILES:

n1cnc2n(ncc2c1NCCc1ccccc1)-c1ccccc1

InChI:

InChI=1/C19H17N5/c1-3-7-15(8-4-1)11-12-20-18-17-13-23-24(19(17)22-14-21-18)16-9-5-2-6-10-16/h1-10,13-14H,11-12H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1752 kcal/mol

Physical Properties
Molecular Weight: 315.38 g/mol	logS: -4.98992	SlogP: 3.47007	Reactive groups: 0

Topological Properties
Globularity: 0.0310562	Sterimol/B1: 3.50368	Sterimol/B2: 3.74013	Sterimol/B3: 3.87615
Sterimol/B4: 4.93834	Sterimol/L: 19.8378

Surface and Volume Properties
Accessible surface: 592.383	Positive charged surface: 376.126	Negative charged surface: 210.044	Volume: 310.5
Hydrophobic surface: 508.123	Hydrophilic surface: 84.26

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.