MMsINC Database Search


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MMsINC code: MMs02855564

Type: Neutral
Formula: C₁₃H₁₈N₄O₃

SMILES:

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

InChI:

InChI=1/C13H18N4O3/c1-9(18)6-4-5-7-17-8-14-11-10(17)12(19)16(3)13(20)15(11)2/h8H,4-7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-12.4375 kcal/mol

Physical Properties
Molecular Weight: 278.312 g/mol	logS: -1.3125	SlogP: 1.5506	Reactive groups: 1

Topological Properties
Globularity: 0.0591526	Sterimol/B1: 2.61735	Sterimol/B2: 4.27624	Sterimol/B3: 4.31102
Sterimol/B4: 5.70145	Sterimol/L: 16.3096

Surface and Volume Properties
Accessible surface: 520.566	Positive charged surface: 402.542	Negative charged surface: 118.024	Volume: 261
Hydrophobic surface: 395.333	Hydrophilic surface: 125.233

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.