MMsINC Database Search


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MMsINC code: MMs00269575

Type: Neutral
Formula: C₁₄H₁₅N₃O

SMILES:

O=C(C)c1cnc(nc1C)NCc1ccccc1

InChI:

InChI=1/C14H15N3O/c1-10-13(11(2)18)9-16-14(17-10)15-8-12-6-4-3-5-7-12/h3-7,9H,8H2,1-2H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0065 kcal/mol

Physical Properties
Molecular Weight: 241.294 g/mol	logS: -3.0795	SlogP: 2.86612	Reactive groups: 0

Topological Properties
Globularity: 0.0550331	Sterimol/B1: 2.29628	Sterimol/B2: 3.59119	Sterimol/B3: 3.677
Sterimol/B4: 6.12691	Sterimol/L: 16.1934

Surface and Volume Properties
Accessible surface: 490.278	Positive charged surface: 322.51	Negative charged surface: 167.768	Volume: 244.5
Hydrophobic surface: 408.996	Hydrophilic surface: 81.282

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.