MMsINC Database Search


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MMsINC code: MMs02392313

Type: Neutral
Formula: C₉H₁₂N₆O₂

SMILES:

O=C1NC=Nc2n(cnc12)CCNC(=O)NC

InChI:

InChI=1/C9H12N6O2/c1-10-9(17)11-2-3-15-5-14-6-7(15)12-4-13-8(6)16/h4-5H,2-3H2,1H3,(H2,10,11,17)(H,12,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.348494 kcal/mol

Physical Properties
Molecular Weight: 236.235 g/mol	logS: -1.06393	SlogP: -0.5183	Reactive groups: 1

Topological Properties
Globularity: 0.0514122	Sterimol/B1: 2.65416	Sterimol/B2: 3.70271	Sterimol/B3: 3.74916
Sterimol/B4: 5.36771	Sterimol/L: 15.3339

Surface and Volume Properties
Accessible surface: 451.009	Positive charged surface: 351.154	Negative charged surface: 99.8553	Volume: 208.375
Hydrophobic surface: 234.516	Hydrophilic surface: 216.493

Pharmacophoric Properties
Hydrogen bond donors: 3	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.