MMsINC Database Search


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MMsINC code: MMs01205063

Type: Neutral
Formula: C₁₅H₁₇N₃O₂

SMILES:

o1nc(nc1CCNC(=O)C1CC1)-c1cc(ccc1)C

InChI:

InChI=1/C15H17N3O2/c1-10-3-2-4-12(9-10)14-17-13(20-18-14)7-8-16-15(19)11-5-6-11/h2-4,9,11H,5-8H2,1H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9828 kcal/mol

Physical Properties
Molecular Weight: 271.32 g/mol	logS: -4.17411	SlogP: 2.11369	Reactive groups: 0

Topological Properties
Globularity: 0.0350674	Sterimol/B1: 2.7678	Sterimol/B2: 3.18732	Sterimol/B3: 4.39063
Sterimol/B4: 5.32205	Sterimol/L: 18.5636

Surface and Volume Properties
Accessible surface: 552.865	Positive charged surface: 341.652	Negative charged surface: 211.213	Volume: 267.125
Hydrophobic surface: 416.906	Hydrophilic surface: 135.959

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.