MMsINC Database Search


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MMsINC code: MMs02662457

Type: Neutral
Formula: C₁₂H₁₃N₃O

SMILES:

O(C)c1ccccc1CNc1cncnc1

InChI:

InChI=1/C12H13N3O/c1-16-12-5-3-2-4-10(12)6-15-11-7-13-9-14-8-11/h2-5,7-9,15H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2281 kcal/mol

Physical Properties
Molecular Weight: 215.256 g/mol	logS: -1.90248	SlogP: 2.3637	Reactive groups: 0

Topological Properties
Globularity: 0.087408	Sterimol/B1: 2.40206	Sterimol/B2: 3.07306	Sterimol/B3: 4.08002
Sterimol/B4: 7.31924	Sterimol/L: 14.0077

Surface and Volume Properties
Accessible surface: 446.104	Positive charged surface: 340.463	Negative charged surface: 105.641	Volume: 215.625
Hydrophobic surface: 360.163	Hydrophilic surface: 85.941

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.