MMsINC Database Search


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MMsINC code: MMs02364227

Type: Neutral
Formula: C₁₀H₁₀N₄O

SMILES:

O=C(N)\C=C\c1c2nccnc2n(c1)C

InChI:

InChI=1/C10H10N4O/c1-14-6-7(2-3-8(11)15)9-10(14)13-5-4-12-9/h2-6H,1H3,(H2,11,15)/b3-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9198 kcal/mol

Physical Properties
Molecular Weight: 202.217 g/mol	logS: -1.48887	SlogP: 0.826	Reactive groups: 1

Topological Properties
Globularity: 0.00689853	Sterimol/B1: 2.10225	Sterimol/B2: 2.19521	Sterimol/B3: 2.51264
Sterimol/B4: 7.62339	Sterimol/L: 13.4775

Surface and Volume Properties
Accessible surface: 413.401	Positive charged surface: 298.674	Negative charged surface: 114.726	Volume: 191
Hydrophobic surface: 252.528	Hydrophilic surface: 160.873

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.