MMsINC Database Search


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MMsINC code: MMs00256502

Type: Neutral
Formula: C₁₁H₁₄N₄O₂

SMILES:

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

InChI:

InChI=1/C11H14N4O2/c1-4-5-6-15-7-12-9-8(15)10(16)14(3)11(17)13(9)2/h4-5,7H,6H2,1-3H3/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-9.75857 kcal/mol

Physical Properties
Molecular Weight: 234.259 g/mol	logS: -1.51496	SlogP: 1.3674	Reactive groups: 0

Topological Properties
Globularity: 0.09403	Sterimol/B1: 2.40491	Sterimol/B2: 4.44135	Sterimol/B3: 4.62112
Sterimol/B4: 4.85353	Sterimol/L: 13.3315

Surface and Volume Properties
Accessible surface: 450.52	Positive charged surface: 349.031	Negative charged surface: 101.489	Volume: 224.5
Hydrophobic surface: 330.908	Hydrophilic surface: 119.612

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.