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MMsINC code: MMs03124975

Type: Ionized
Formula: C₁₄H₂₀N₇O₃+

SMILES:

O(C(=O)c1ncn2c1N=NC(C(=O)N1CC[NH+](CC1)C)=C2N)CC

InChI:

InChI=1/C14H19N7O3/c1-3-24-14(23)10-12-18-17-9(11(15)21(12)8-16-10)13(22)20-6-4-19(2)5-7-20/h8H,3-7,15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7421 kcal/mol

Physical Properties
Molecular Weight: 334.36 g/mol	logS: -1.74717	SlogP: -1.4012	Reactive groups: 0

Topological Properties
Globularity: 0.0284342	Sterimol/B1: 3.16339	Sterimol/B2: 3.58299	Sterimol/B3: 3.63525
Sterimol/B4: 7.11242	Sterimol/L: 17.4648

Surface and Volume Properties
Accessible surface: 580.24	Positive charged surface: 454.888	Negative charged surface: 125.352	Volume: 305.25
Hydrophobic surface: 382.142	Hydrophilic surface: 198.098

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03124974
PUBCHEM-ZINC04477893