MMsINC Database Search


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MMsINC code: MMs01826120

Type: Neutral
Formula: C₁₃H₂₁N₇O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCNN)N1CCCCC1)C

InChI:

InChI=1/C13H21N7O2/c1-18-10-9(11(21)17-13(18)22)20(8-5-15-14)12(16-10)19-6-3-2-4-7-19/h15H,2-8,14H2,1H3,(H,17,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2222 kcal/mol

Physical Properties
Molecular Weight: 307.358 g/mol	logS: -1.74891	SlogP: -0.0973	Reactive groups: 0

Topological Properties
Globularity: 0.133859	Sterimol/B1: 2.02025	Sterimol/B2: 2.95229	Sterimol/B3: 4.31853
Sterimol/B4: 10.347	Sterimol/L: 13.7905

Surface and Volume Properties
Accessible surface: 539.635	Positive charged surface: 426.898	Negative charged surface: 112.737	Volume: 285.5
Hydrophobic surface: 300.059	Hydrophilic surface: 239.576

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.