MMsINC Database Search


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MMsINC code: MMs02412584

Type: Neutral
Formula: C₁₇H₂₀FN₅+2

SMILES:

Fc1ccc(cc1)C1NC(=[NH2+])NC(=[NH2+])N1CCc1ccccc1

InChI:

InChI=1/C17H18FN5/c18-14-8-6-13(7-9-14)15-21-16(19)22-17(20)23(15)11-10-12-4-2-1-3-5-12/h1-9,15H,10-11H2,(H4,19,20,21,22)/p+2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-123.954 kcal/mol

Physical Properties
Molecular Weight: 313.38 g/mol	logS: -4.00143	SlogP: -1.11253	Reactive groups: 0

Topological Properties
Globularity: 0.168077	Sterimol/B1: 2.89865	Sterimol/B2: 3.11035	Sterimol/B3: 4.9626
Sterimol/B4: 8.12484	Sterimol/L: 14.0934

Surface and Volume Properties
Accessible surface: 563.097	Positive charged surface: 361.34	Negative charged surface: 201.757	Volume: 305.125
Hydrophobic surface: 400.842	Hydrophilic surface: 162.255

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 5
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

MMs02412585
NCID-ZINC04887204