MMsINC Database Search


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MMsINC code: MMs02692264

Type: Neutral
Formula: C₁₀H₁₅N₅O₂

SMILES:

OC(Cn1c2ncnc(N(C)C)c2nc1)CO

InChI:

InChI=1/C10H15N5O2/c1-14(2)9-8-10(12-5-11-9)15(6-13-8)3-7(17)4-16/h5-7,16-17H,3-4H2,1-2H3/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1027 kcal/mol

Physical Properties
Molecular Weight: 237.263 g/mol	logS: -1.19954	SlogP: -0.4881	Reactive groups: 0

Topological Properties
Globularity: 0.0481927	Sterimol/B1: 2.48987	Sterimol/B2: 3.75413	Sterimol/B3: 4.06214
Sterimol/B4: 5.00507	Sterimol/L: 14.5318

Surface and Volume Properties
Accessible surface: 451.156	Positive charged surface: 389.611	Negative charged surface: 61.545	Volume: 221.75
Hydrophobic surface: 290.809	Hydrophilic surface: 160.347

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.