MMsINC Database Search


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MMsINC code: MMs03882767

Type: Neutral
Formula: C₁₁H₁₀N₄O

SMILES:

O=C(Nc1nc(ccn1)-c1ccccc1)N

InChI:

InChI=1/C11H10N4O/c12-10(16)15-11-13-7-6-9(14-11)8-4-2-1-3-5-8/h1-7H,(H3,12,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.56404 kcal/mol

Physical Properties
Molecular Weight: 214.228 g/mol	logS: -3.43396	SlogP: 1.6342	Reactive groups: 0

Topological Properties
Globularity: 1.42423e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09943	Sterimol/B3: 3.42836
Sterimol/B4: 5.86401	Sterimol/L: 14.3251

Surface and Volume Properties
Accessible surface: 420.14	Positive charged surface: 261.194	Negative charged surface: 153.411	Volume: 200.375
Hydrophobic surface: 261.338	Hydrophilic surface: 158.802

Pharmacophoric Properties
Hydrogen bond donors: 2	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.