MMsINC Database Search


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MMsINC code: MMs00854350

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

O=C(NCc1[nH]c2c(n1)cc(cc2)C)c1ccccc1

InChI:

InChI=1/C16H15N3O/c1-11-7-8-13-14(9-11)19-15(18-13)10-17-16(20)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,17,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6594 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -4.02435	SlogP: 3.06772	Reactive groups: 0

Topological Properties
Globularity: 0.0534092	Sterimol/B1: 2.79347	Sterimol/B2: 3.12791	Sterimol/B3: 4.79114
Sterimol/B4: 5.68054	Sterimol/L: 16.9888

Surface and Volume Properties
Accessible surface: 535.679	Positive charged surface: 309.116	Negative charged surface: 226.563	Volume: 262.875
Hydrophobic surface: 436.819	Hydrophilic surface: 98.86

Pharmacophoric Properties
Hydrogen bond donors: 3	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.