MMsINC Database Search


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MMsINC code: MMs02327089

Type: Neutral
Formula: C₁₁H₁₆N₄O₂

SMILES:

O=C1N(CC)C(=O)N(c2n(cnc12)C)CCC

InChI:

InChI=1/C11H16N4O2/c1-4-6-15-9-8(12-7-13(9)3)10(16)14(5-2)11(15)17/h7H,4-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0639 kcal/mol

Physical Properties
Molecular Weight: 236.275 g/mol	logS: -1.54452	SlogP: 1.5914	Reactive groups: 0

Topological Properties
Globularity: 0.0832519	Sterimol/B1: 2.33003	Sterimol/B2: 2.55001	Sterimol/B3: 3.31174
Sterimol/B4: 8.04665	Sterimol/L: 11.9965

Surface and Volume Properties
Accessible surface: 437.441	Positive charged surface: 318.245	Negative charged surface: 119.196	Volume: 226
Hydrophobic surface: 314.338	Hydrophilic surface: 123.103

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.