MMsINC Database Search


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MMsINC code: MMs02470499

Type: Neutral
Formula: C₉H₁₁N₃O

SMILES:

OC1N(N=Nc2c1cccc2)CC

InChI:

InChI=1/C9H11N3O/c1-2-12-9(13)7-5-3-4-6-8(7)10-11-12/h3-6,9,13H,2H2,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3123 kcal/mol

Physical Properties
Molecular Weight: 177.207 g/mol	logS: -1.35449	SlogP: 2.1072	Reactive groups: 0

Topological Properties
Globularity: 0.188754	Sterimol/B1: 2.12677	Sterimol/B2: 3.03386	Sterimol/B3: 4.37595
Sterimol/B4: 4.70097	Sterimol/L: 11.0942

Surface and Volume Properties
Accessible surface: 370.176	Positive charged surface: 219.072	Negative charged surface: 151.104	Volume: 172.375
Hydrophobic surface: 301.583	Hydrophilic surface: 68.593

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.