MMsINC Database Search


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MMsINC code: MMs00488009

Type: Neutral
Formula: C₆H₇N₅O

SMILES:

O=C1NC(=Nc2n(cnc12)C)N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.0321 kcal/mol

Physical Properties
Molecular Weight: 165.156 g/mol	logS: -1.10107	SlogP: -0.5311	Reactive groups: 0

Topological Properties
Globularity: 0.0154015	Sterimol/B1: 2.10249	Sterimol/B2: 2.51313	Sterimol/B3: 2.52267
Sterimol/B4: 5.90852	Sterimol/L: 10.0552

Surface and Volume Properties
Accessible surface: 332.845	Positive charged surface: 246.561	Negative charged surface: 86.2832	Volume: 141.375
Hydrophobic surface: 148.396	Hydrophilic surface: 184.449

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.