MMsINC Database Search


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MMsINC code: MMs03616137

Type: Neutral
Formula: C₁₃H₁₈N₅O₃+

SMILES:

O=C1NC(=O)N(c2[nH]c[n+](c12)CC(=O)N1CCCCC1)C

InChI:

InChI=1/C13H17N5O3/c1-16-11-10(12(20)15-13(16)21)18(8-14-11)7-9(19)17-5-3-2-4-6-17/h8H,2-7H2,1H3,(H,15,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4096 kcal/mol

Physical Properties
Molecular Weight: 292.319 g/mol	logS: -1.59066	SlogP: -0.1193	Reactive groups: 0

Topological Properties
Globularity: 0.0791802	Sterimol/B1: 3.19286	Sterimol/B2: 3.67768	Sterimol/B3: 4.00699
Sterimol/B4: 5.08983	Sterimol/L: 15.5541

Surface and Volume Properties
Accessible surface: 503.496	Positive charged surface: 400.669	Negative charged surface: 102.827	Volume: 262.25
Hydrophobic surface: 307.038	Hydrophilic surface: 196.458

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