MMsINC Database Search


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MMsINC code: MMs03160635

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O=C(NNC(=O)Cc1ccccc1)c1[nH]c2c(cc(cc2)C)c1

InChI:

InChI=1/C18H17N3O2/c1-12-7-8-15-14(9-12)11-16(19-15)18(23)21-20-17(22)10-13-5-3-2-4-6-13/h2-9,11,19H,10H2,1H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3358 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -4.56161	SlogP: 2.47999	Reactive groups: 0

Topological Properties
Globularity: 0.0251248	Sterimol/B1: 3.6159	Sterimol/B2: 3.62002	Sterimol/B3: 3.8457
Sterimol/B4: 4.98001	Sterimol/L: 19.3123

Surface and Volume Properties
Accessible surface: 584.722	Positive charged surface: 327.774	Negative charged surface: 251.32	Volume: 302
Hydrophobic surface: 462.298	Hydrophilic surface: 122.424

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.