MMsINC Database Search


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MMsINC code: MMs02218638

Type: Neutral
Formula: C₉H₁₁N₃O

SMILES:

O=C(NN=C(C)C)c1ccncc1

InChI:

InChI=1/C9H11N3O/c1-7(2)11-12-9(13)8-3-5-10-6-4-8/h3-6H,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9274 kcal/mol

Physical Properties
Molecular Weight: 177.207 g/mol	logS: -0.82563	SlogP: 1.2072	Reactive groups: 0

Topological Properties
Globularity: 0.0132761	Sterimol/B1: 2.37391	Sterimol/B2: 2.5119	Sterimol/B3: 2.74145
Sterimol/B4: 5.35229	Sterimol/L: 13.1626

Surface and Volume Properties
Accessible surface: 391.174	Positive charged surface: 257.018	Negative charged surface: 134.156	Volume: 177.125
Hydrophobic surface: 310.874	Hydrophilic surface: 80.3

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.