MMsINC Database Search


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MMsINC code: MMs00122340

Type: Neutral
Formula: C₁₀H₁₂N₄O₂

SMILES:

O=C1N(CC=C)C(=O)N(c2ncn(c12)C)C

InChI:

InChI=1/C10H12N4O2/c1-4-5-14-9(15)7-8(11-6-12(7)2)13(3)10(14)16/h4,6H,1,5H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-15.4975 kcal/mol

Physical Properties
Molecular Weight: 220.232 g/mol	logS: -1.18456	SlogP: 0.9773	Reactive groups: 0

Topological Properties
Globularity: 0.0729629	Sterimol/B1: 2.07019	Sterimol/B2: 2.90089	Sterimol/B3: 3.10267
Sterimol/B4: 7.25314	Sterimol/L: 12.185

Surface and Volume Properties
Accessible surface: 417.182	Positive charged surface: 317.225	Negative charged surface: 99.9576	Volume: 204.25
Hydrophobic surface: 279.999	Hydrophilic surface: 137.183

Pharmacophoric Properties
Hydrogen bond donors: 0	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.