MMsINC Database Search


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MMsINC code: MMs03030140

Type: Neutral
Formula: C₇H₁₀N₆O₂

SMILES:

OC(Cn1nnc2c1ncnc2N)CO

InChI:

InChI=1/C7H10N6O2/c8-6-5-7(10-3-9-6)13(12-11-5)1-4(15)2-14/h3-4,14-15H,1-2H2,(H2,8,9,10)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6474 kcal/mol

Physical Properties
Molecular Weight: 210.197 g/mol	logS: -0.34509	SlogP: -1.5769	Reactive groups: 0

Topological Properties
Globularity: 0.0571111	Sterimol/B1: 2.55973	Sterimol/B2: 2.73166	Sterimol/B3: 3.26197
Sterimol/B4: 6.01987	Sterimol/L: 13.3504

Surface and Volume Properties
Accessible surface: 393.885	Positive charged surface: 282.279	Negative charged surface: 111.606	Volume: 176.5
Hydrophobic surface: 122.699	Hydrophilic surface: 271.186

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.