MMsINC Database Search


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MMsINC code: MMs02115247

Type: Neutral
Formula: C₁₄H₁₃N₃O

SMILES:

O=C1NC=C(C=C1)c1[nH]c2cc(C)c(cc2n1)C

InChI:

InChI=1/C14H13N3O/c1-8-5-11-12(6-9(8)2)17-14(16-11)10-3-4-13(18)15-7-10/h3-7H,1-2H3,(H,15,18)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8153 kcal/mol

Physical Properties
Molecular Weight: 239.278 g/mol	logS: -3.66719	SlogP: 2.20664	Reactive groups: 0

Topological Properties
Globularity: 0.0070643	Sterimol/B1: 2.09959	Sterimol/B2: 2.51181	Sterimol/B3: 2.5431
Sterimol/B4: 5.37224	Sterimol/L: 15.2225

Surface and Volume Properties
Accessible surface: 460.717	Positive charged surface: 259.036	Negative charged surface: 201.681	Volume: 230.125
Hydrophobic surface: 348.117	Hydrophilic surface: 112.6

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.