MMsINC Database Search


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MMsINC code: MMs02816028

Type: Neutral
Formula: C₁₀H₁₃N₅O₂

SMILES:

O1CCCC1n1c2nc(OC)nc(N)c2nc1

InChI:

InChI=1/C10H13N5O2/c1-16-10-13-8(11)7-9(14-10)15(5-12-7)6-3-2-4-17-6/h5-6H,2-4H2,1H3,(H2,11,13,14)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3922 kcal/mol

Physical Properties
Molecular Weight: 235.247 g/mol	logS: -2.62596	SlogP: 0.8216	Reactive groups: 0

Topological Properties
Globularity: 0.0501201	Sterimol/B1: 2.49417	Sterimol/B2: 2.91539	Sterimol/B3: 3.11241
Sterimol/B4: 6.75354	Sterimol/L: 13.1342

Surface and Volume Properties
Accessible surface: 439.909	Positive charged surface: 366.319	Negative charged surface: 73.5895	Volume: 210.625
Hydrophobic surface: 292.922	Hydrophilic surface: 146.987

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.