MMsINC Database Search


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MMsINC code: MMs00352556

Type: Neutral
Formula: C₁₁H₁₅N₃O

SMILES:

O=C(N\N=C(\CC)/C)c1ccc(N)cc1

InChI:

InChI=1/C11H15N3O/c1-3-8(2)13-14-11(15)9-4-6-10(12)7-5-9/h4-7H,3,12H2,1-2H3,(H,14,15)/b13-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2847 kcal/mol

Physical Properties
Molecular Weight: 205.261 g/mol	logS: -2.00642	SlogP: 1.7845	Reactive groups: 0

Topological Properties
Globularity: 0.0243938	Sterimol/B1: 2.07576	Sterimol/B2: 2.53183	Sterimol/B3: 3.33705
Sterimol/B4: 6.17504	Sterimol/L: 14.1881

Surface and Volume Properties
Accessible surface: 445.233	Positive charged surface: 276.993	Negative charged surface: 168.24	Volume: 207.75
Hydrophobic surface: 302.953	Hydrophilic surface: 142.28

Pharmacophoric Properties
Hydrogen bond donors: 2	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.