MMsINC Database Search


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MMsINC code: MMs02302776

Type: Neutral
Formula: C₁₁H₁₆N₄O₂

SMILES:

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

InChI:

InChI=1/C11H16N4O2/c1-4-5-6-15-10(16)8-9(12-7-13(8)2)14(3)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)=-18.9346 kcal/mol

Physical Properties
Molecular Weight: 236.275 g/mol	logS: -1.73253	SlogP: 1.5914	Reactive groups: 0

Topological Properties
Globularity: 0.0709205	Sterimol/B1: 2.11713	Sterimol/B2: 4.1356	Sterimol/B3: 4.14058
Sterimol/B4: 5.87866	Sterimol/L: 13.8613

Surface and Volume Properties
Accessible surface: 456.406	Positive charged surface: 368.516	Negative charged surface: 87.8903	Volume: 226.875
Hydrophobic surface: 350.263	Hydrophilic surface: 106.143

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.