MMsINC Database Search


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MMsINC code: MMs02818537

Type: Neutral
Formula: C₁₂H₁₈N₄O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)C)C(CC)C)C

InChI:

InChI=1/C12H18N4O2/c1-6-7(2)9-13-10-8(14(9)3)11(17)16(5)12(18)15(10)4/h7H,6H2,1-5H3/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-9.65332 kcal/mol

Physical Properties
Molecular Weight: 250.302 g/mol	logS: -1.59938	SlogP: 1.9346	Reactive groups: 0

Topological Properties
Globularity: 0.0788212	Sterimol/B1: 2.42719	Sterimol/B2: 4.67261	Sterimol/B3: 4.81483
Sterimol/B4: 4.91088	Sterimol/L: 13.5834

Surface and Volume Properties
Accessible surface: 481.774	Positive charged surface: 383.644	Negative charged surface: 98.1303	Volume: 241.625
Hydrophobic surface: 350.898	Hydrophilic surface: 130.876

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.