MMsINC Database Search


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MMsINC code: MMs03202972

Type: Neutral
Formula: C₈H₁₁N₅O

SMILES:

O=C1N=C(Nc2ncn(c12)CCC)N

InChI:

InChI=1/C8H11N5O/c1-2-3-13-4-10-6-5(13)7(14)12-8(9)11-6/h4H,2-3H2,1H3,(H3,9,11,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-28.8413 kcal/mol

Physical Properties
Molecular Weight: 193.21 g/mol	logS: -1.63005	SlogP: 0.4399	Reactive groups: 0

Topological Properties
Globularity: 0.0468193	Sterimol/B1: 2.53216	Sterimol/B2: 2.87782	Sterimol/B3: 3.16193
Sterimol/B4: 5.32109	Sterimol/L: 12.5205

Surface and Volume Properties
Accessible surface: 383	Positive charged surface: 277.303	Negative charged surface: 105.697	Volume: 176
Hydrophobic surface: 161.651	Hydrophilic surface: 221.349

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.