MMsINC Database Search


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MMsINC code: MMs01968783

Type: Neutral
Formula: C₁₅H₁₇N₅

SMILES:

n1cnc2n(Cc3ccccc3)c(C)c(c2c1NN)C

InChI:

InChI=1/C15H17N5/c1-10-11(2)20(8-12-6-4-3-5-7-12)15-13(10)14(19-16)17-9-18-15/h3-7,9H,8,16H2,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3974 kcal/mol

Physical Properties
Molecular Weight: 267.336 g/mol	logS: -3.96254	SlogP: 2.64844	Reactive groups: 0

Topological Properties
Globularity: 0.119446	Sterimol/B1: 2.72998	Sterimol/B2: 3.1658	Sterimol/B3: 4.35109
Sterimol/B4: 7.64269	Sterimol/L: 13.7534

Surface and Volume Properties
Accessible surface: 492.659	Positive charged surface: 328.573	Negative charged surface: 158.28	Volume: 268
Hydrophobic surface: 342.954	Hydrophilic surface: 149.705

Pharmacophoric Properties
Hydrogen bond donors: 2	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.