MMsINC Database Search


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MMsINC code: MMs00839602

Type: Neutral
Formula: C₁₇H₁₇N₅

SMILES:

n12nc(nc1NC(CC2c1ccccc1)c1ccccc1)N

InChI:

InChI=1/C17H17N5/c18-16-20-17-19-14(12-7-3-1-4-8-12)11-15(22(17)21-16)13-9-5-2-6-10-13/h1-10,14-15H,11H2,(H3,18,19,20,21)/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6099 kcal/mol

Physical Properties
Molecular Weight: 291.358 g/mol	logS: -4.48462	SlogP: 3.1976	Reactive groups: 0

Topological Properties
Globularity: 0.241937	Sterimol/B1: 2.50401	Sterimol/B2: 3.44449	Sterimol/B3: 5.61227
Sterimol/B4: 7.32451	Sterimol/L: 13.5028

Surface and Volume Properties
Accessible surface: 524.301	Positive charged surface: 322.11	Negative charged surface: 202.191	Volume: 282.375
Hydrophobic surface: 378.747	Hydrophilic surface: 145.554

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.