MMsINC Database Search


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MMsINC code: MMs02296648

Type: Neutral
Formula: C₁₄H₁₃N₃O

SMILES:

O=C1N(N=Cc2n(C)c(cc12)-c1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6583 kcal/mol

Physical Properties
Molecular Weight: 239.278 g/mol	logS: -2.67199	SlogP: 2.4708	Reactive groups: 0

Topological Properties
Globularity: 0.0154121	Sterimol/B1: 2.13322	Sterimol/B2: 2.17052	Sterimol/B3: 2.77136
Sterimol/B4: 6.52247	Sterimol/L: 14.9127

Surface and Volume Properties
Accessible surface: 453.321	Positive charged surface: 295.275	Negative charged surface: 158.046	Volume: 234.75
Hydrophobic surface: 359.527	Hydrophilic surface: 93.794

Pharmacophoric Properties
Hydrogen bond donors: 0	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.