MMsINC Database Search


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MMsINC code: MMs02289309

Type: Neutral
Formula: C₁₀H₁₂N₄O₂

SMILES:

O=C1N(C)C(=O)N(c2nc([nH]c12)CC=C)C

InChI:

InChI=1/C10H12N4O2/c1-4-5-6-11-7-8(12-6)13(2)10(16)14(3)9(7)15/h4H,1,5H2,2-3H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-9.34343 kcal/mol

Physical Properties
Molecular Weight: 220.232 g/mol	logS: -1.47085	SlogP: 0.77997	Reactive groups: 0

Topological Properties
Globularity: 0.0421724	Sterimol/B1: 2.0017	Sterimol/B2: 2.73682	Sterimol/B3: 3.32806
Sterimol/B4: 7.04465	Sterimol/L: 13.2066

Surface and Volume Properties
Accessible surface: 428.256	Positive charged surface: 316.154	Negative charged surface: 112.102	Volume: 203.75
Hydrophobic surface: 259.262	Hydrophilic surface: 168.994

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.