MMsINC Database Search


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MMsINC code: MMs03076166

Type: Neutral
Formula: C₁₂H₁₆N₄O₄

SMILES:

O=C1NC(=O)CN(C1)C1CCC1N1CC(=O)NC(=O)C1

InChI:

InChI=1/C12H16N4O4/c17-9-3-15(4-10(18)13-9)7-1-2-8(7)16-5-11(19)14-12(20)6-16/h7-8H,1-6H2,(H,13,17,18)(H,14,19,20)/t7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.809 kcal/mol

Physical Properties
Molecular Weight: 280.284 g/mol	logS: -1.35614	SlogP: -2.5658	Reactive groups: 0

Topological Properties
Globularity: 0.15042	Sterimol/B1: 2.08081	Sterimol/B2: 3.70886	Sterimol/B3: 4.31608
Sterimol/B4: 7.17925	Sterimol/L: 13.4997

Surface and Volume Properties
Accessible surface: 464.169	Positive charged surface: 217.608	Negative charged surface: 151.224	Volume: 242.5
Hydrophobic surface: 202.131	Hydrophilic surface: 262.038

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.