MMsINC Database Search


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MMsINC code: MMs03539998

Type: Neutral
Formula: C₁₀H₁₃N₃O

SMILES:

Oc1c2c(CCN(C2)C(N)=N)ccc1

InChI:

InChI=1/C10H13N3O/c11-10(12)13-5-4-7-2-1-3-9(14)8(7)6-13/h1-3,14H,4-6H2,(H3,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.29482 kcal/mol

Physical Properties
Molecular Weight: 191.234 g/mol	logS: -1.39491	SlogP: 0.91014	Reactive groups: 0

Topological Properties
Globularity: 0.0888351	Sterimol/B1: 2.18208	Sterimol/B2: 3.76627	Sterimol/B3: 3.80788
Sterimol/B4: 4.95589	Sterimol/L: 11.3319

Surface and Volume Properties
Accessible surface: 381.946	Positive charged surface: 258.219	Negative charged surface: 123.727	Volume: 185
Hydrophobic surface: 216.406	Hydrophilic surface: 165.54

Pharmacophoric Properties
Hydrogen bond donors: 3	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.