MMsINC Database Search


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MMsINC code: MMs02815685

Type: Neutral
Formula: C₁₀H₁₂N₄O₂

SMILES:

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

InChI:

InChI=1/C10H12N4O2/c1-4-5-14-8-7(12(2)6-11-8)9(15)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)=-14.1243 kcal/mol

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

Topological Properties
Globularity: 0.0745696	Sterimol/B1: 2.85055	Sterimol/B2: 3.13701	Sterimol/B3: 3.91958
Sterimol/B4: 6.05663	Sterimol/L: 12.0364

Surface and Volume Properties
Accessible surface: 414.863	Positive charged surface: 313.856	Negative charged surface: 101.008	Volume: 204.25
Hydrophobic surface: 275.936	Hydrophilic surface: 138.927

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.