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MMsINC code: MMs03826359

Type: Ionized
Formula: C₁₁H₁₉N₅O₃+2

SMILES:

O=C1N(CCO)C(=NC1Cc1[nH+]c[nH]c1)C([NH3+])CO

InChI:

InChI=1/C11H17N5O3/c12-8(5-18)10-15-9(3-7-4-13-6-14-7)11(19)16(10)1-2-17/h4,6,8-9,17-18H,1-3,5,12H2,(H,13,14)/p+2/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2859 kcal/mol

Physical Properties
Molecular Weight: 269.305 g/mol	logS: -0.11205	SlogP: -3.42433	Reactive groups: 0

Topological Properties
Globularity: 0.0847565	Sterimol/B1: 2.88579	Sterimol/B2: 3.80253	Sterimol/B3: 3.86904
Sterimol/B4: 6.47818	Sterimol/L: 13.4777

Surface and Volume Properties
Accessible surface: 492.592	Positive charged surface: 428.284	Negative charged surface: 64.3083	Volume: 248.75
Hydrophobic surface: 220.244	Hydrophilic surface: 272.348

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 3
Chiral centers: 2

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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Parent related molecule:

MMs03826358
PUBCHEM-ZINC06622441