MMsINC Database Search


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MMsINC code: MMs00607166

Type: Neutral
Formula: C₁₁H₁₃N₃O

SMILES:

O=C1N(N)C(=Nc2c1cccc2)CCC

InChI:

InChI=1/C11H13N3O/c1-2-5-10-13-9-7-4-3-6-8(9)11(15)14(10)12/h3-4,6-7H,2,5,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4446 kcal/mol

Physical Properties
Molecular Weight: 203.245 g/mol	logS: -2.89573	SlogP: 1.8462	Reactive groups: 0

Topological Properties
Globularity: 0.0225816	Sterimol/B1: 2.39532	Sterimol/B2: 2.42606	Sterimol/B3: 3.18747
Sterimol/B4: 6.06673	Sterimol/L: 12.818

Surface and Volume Properties
Accessible surface: 416.238	Positive charged surface: 273.435	Negative charged surface: 142.803	Volume: 198
Hydrophobic surface: 292.07	Hydrophilic surface: 124.168

Pharmacophoric Properties
Hydrogen bond donors: 1	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.