MMsINC Database Search


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MMsINC code: MMs02235356

Type: Neutral
Formula: C₁₄H₁₅N₅

SMILES:

n1c(nc2n(ncc2c1Nc1ccccc1C)C)C

InChI:

InChI=1/C14H15N5/c1-9-6-4-5-7-12(9)18-13-11-8-15-19(3)14(11)17-10(2)16-13/h4-8H,1-3H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0077 kcal/mol

Physical Properties
Molecular Weight: 253.309 g/mol	logS: -3.31331	SlogP: 3.08294	Reactive groups: 0

Topological Properties
Globularity: 0.0317102	Sterimol/B1: 2.20399	Sterimol/B2: 2.24332	Sterimol/B3: 3.31229
Sterimol/B4: 7.56028	Sterimol/L: 14.1443

Surface and Volume Properties
Accessible surface: 490.122	Positive charged surface: 344.368	Negative charged surface: 140.465	Volume: 250.625
Hydrophobic surface: 438.82	Hydrophilic surface: 51.302

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.