MMsINC Database Search


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MMsINC code: MMs02351011

Type: Ionized
Formula: C₇H₇N₄O₄-

SMILES:

O=C1N=C(N)C(=CN1)C(=O)NCC(=O)[O-]

InChI:

InChI=1/C7H8N4O4/c8-5-3(1-10-7(15)11-5)6(14)9-2-4(12)13/h1H,2H2,(H,9,14)(H,12,13)(H3,8,10,11,15)/p-1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.0980248 kcal/mol

Physical Properties
Molecular Weight: 211.157 g/mol	logS: -1.05226	SlogP: -3.1832	Reactive groups: 0

Topological Properties
Globularity: 0.0181032	Sterimol/B1: 2.30596	Sterimol/B2: 2.5572	Sterimol/B3: 2.84884
Sterimol/B4: 5.41403	Sterimol/L: 13.185

Surface and Volume Properties
Accessible surface: 383.767	Positive charged surface: 208.584	Negative charged surface: 175.183	Volume: 168
Hydrophobic surface: 81.5538	Hydrophilic surface: 302.2132

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs02351010
NCID-ZINC01727438