MMsINC Database Search


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MMsINC code: MMs02269991

Type: Neutral
Formula: C₆H₇N₅O

SMILES:

O(C)c1[nH]c2ncnc(N)c2n1

InChI:

InChI=1/C6H7N5O/c1-12-6-10-3-4(7)8-2-9-5(3)11-6/h2H,1H3,(H3,7,8,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.4154 kcal/mol

Physical Properties
Molecular Weight: 165.156 g/mol	logS: -2.1562	SlogP: -0.0563	Reactive groups: 0

Topological Properties
Globularity: 0.0136169	Sterimol/B1: 2.37483	Sterimol/B2: 2.37527	Sterimol/B3: 3.85468
Sterimol/B4: 4.42012	Sterimol/L: 11.5342

Surface and Volume Properties
Accessible surface: 339.869	Positive charged surface: 281.557	Negative charged surface: 58.312	Volume: 142.125
Hydrophobic surface: 129.772	Hydrophilic surface: 210.097

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.