MMsINC Database Search


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MMsINC code: MMs01393210

Type: Neutral
Formula: C₁₄H₁₅N₅

SMILES:

n1cnc2n(ncc2c1NCc1ccc(cc1)C)C

InChI:

InChI=1/C14H15N5/c1-10-3-5-11(6-4-10)7-15-13-12-8-18-19(2)14(12)17-9-16-13/h3-6,8-9H,7H2,1-2H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7916 kcal/mol

Physical Properties
Molecular Weight: 253.309 g/mol	logS: -3.57851	SlogP: 2.90942	Reactive groups: 0

Topological Properties
Globularity: 0.0508425	Sterimol/B1: 3.10146	Sterimol/B2: 3.61686	Sterimol/B3: 3.6185
Sterimol/B4: 5.80928	Sterimol/L: 16.3775

Surface and Volume Properties
Accessible surface: 512.681	Positive charged surface: 372.054	Negative charged surface: 134.625	Volume: 251.875
Hydrophobic surface: 416.171	Hydrophilic surface: 96.51

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.