MMsINC Database Search


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MMsINC code: MMs03239719

Type: Neutral
Formula: C₁₄H₁₅N₃O₂

SMILES:

OC(=O)C1NC(c2nc[nH]c2C1)(C)c1ccccc1

InChI:

InChI=1/C14H15N3O2/c1-14(9-5-3-2-4-6-9)12-10(15-8-16-12)7-11(17-14)13(18)19/h2-6,8,11,17H,7H2,1H3,(H,15,16)(H,18,19)/t11-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8696 kcal/mol

Physical Properties
Molecular Weight: 257.293 g/mol	logS: -2.31026	SlogP: 1.58357	Reactive groups: 0

Topological Properties
Globularity: 0.178172	Sterimol/B1: 1.969	Sterimol/B2: 4.46508	Sterimol/B3: 5.32154
Sterimol/B4: 5.94097	Sterimol/L: 12.7968

Surface and Volume Properties
Accessible surface: 460.032	Positive charged surface: 303.822	Negative charged surface: 156.21	Volume: 243.125
Hydrophobic surface: 307.954	Hydrophilic surface: 152.078

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.