MMsINC Database Search


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MMsINC code: MMs00814285

Type: Neutral
Formula: C₁₀H₁₀N₄O

SMILES:

O=C/1NN=C(C)\C\1=N/Nc1ccccc1

InChI:

InChI=1/C10H10N4O/c1-7-9(10(15)14-11-7)13-12-8-5-3-2-4-6-8/h2-6,12H,1H3,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3301 kcal/mol

Physical Properties
Molecular Weight: 202.217 g/mol	logS: -2.40462	SlogP: 0.9602	Reactive groups: 0

Topological Properties
Globularity: 0.00693739	Sterimol/B1: 2.22785	Sterimol/B2: 2.37295	Sterimol/B3: 2.37714
Sterimol/B4: 6.64947	Sterimol/L: 13.1741

Surface and Volume Properties
Accessible surface: 401.15	Positive charged surface: 220.382	Negative charged surface: 180.768	Volume: 189
Hydrophobic surface: 261.15	Hydrophilic surface: 140

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.